triflumizole_E_CONF169_octanol

Title:	triflumizole_E_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432906
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF169_octanol
Cl	-4.787943	1.833732	-0.200744
F	-0.464635	-1.998989	1.513868
F	-2.509565	-2.574145	1.198284
F	-1.048205	-2.933966	-0.332259
O	2.606305	1.364950	1.125044
N	2.739309	-0.999366	-0.576020
N	0.531806	-0.614846	-0.914773
N	4.812400	-1.750455	-0.519074
C	1.542811	-0.391900	-0.191773
C	1.565247	0.437665	1.078072
C	2.492698	2.483189	0.253606
C	-0.708656	-0.030471	-0.690504
C	2.009346	3.731573	0.966456
C	-1.720839	-0.704004	0.004278
C	-0.996395	1.212408	-1.249993
C	-2.973980	-0.125879	0.155297
C	2.922202	-1.739711	-1.727625
C	0.604405	3.640647	1.542527
C	3.924923	-1.048606	0.111085
C	-1.440715	-2.052725	0.592608
C	-2.243163	1.791813	-1.101047
C	-3.225076	1.118912	-0.393647
C	4.198608	-2.186674	-1.669374
H	1.695942	-0.237151	1.928767
H	0.582425	0.901928	1.197687
H	1.838013	2.257239	-0.597562
H	3.488011	2.660780	-0.160186
H	2.719032	3.991877	1.756592
H	2.053393	4.546976	0.238748
H	-0.234419	1.728164	-1.819298
H	-3.757155	-0.635858	0.698404
H	2.142176	-1.872455	-2.455944
H	0.535854	2.912699	2.352323
H	0.295125	4.601447	1.956057
H	-0.128457	3.367262	0.779956
H	4.077555	-0.557449	1.056790
H	-2.440013	2.761444	-1.537817
H	4.716048	-2.797649	-2.392105

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.729373
F2	C20	1.343257
F3	C20	1.334602
F4	C20	1.336424
O5	C10	1.394943
O5	C11	1.422241
N6	C9	1.395804
N6	C19	1.371211
N6	C17	1.381215
N7	C12	1.389438
N7	C9	1.262761
N8	C19	1.295109
N8	C23	1.374852
C9	C10	1.516967
C10	H24	1.093682
C10	H25	1.093520
C11	C13	1.516656
C11	H27	1.092433
C11	H26	1.097339
C12	C14	1.400315
C12	C15	1.393043
C13	C18	1.521179
C13	H28	1.093493
C13	H29	1.093792
C14	C16	1.388307
C14	C20	1.497882
C15	H30	1.081998
C15	C21	1.382869
C16	H31	1.080929
C16	C22	1.383435
C17	C23	1.353655
C17	H32	1.075412
C18	H34	1.090779
C18	H33	1.091044
C18	H35	1.092401
C19	H36	1.076517
C21	C22	1.384689
C21	H37	1.081528
C23	H38	1.078598

Solvation input


CPCM Dielectric	-0.02219001Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97528038	Eh
Nuclear Repulsion	2172.52751992	Eh
Electronic Energy	-3752.50280030	Eh
One Electron Energy	-6486.44813724	Eh
Two Electron Energy	2733.94533694	Eh
Potential Energy	-3154.89648458	Eh
Kinetic Energy	1574.92120420	Eh
Virial Ratio	2.00320910
Dispersion correction	-0.020625065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79154	-27.62690	-0.83537
y	26.81970	-24.76127	2.05843
z	0.79713	-1.03427	-0.23713
μ [Debye]			5.67864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97528038	Eh
Final Single Point Energy	-1579.99590544
CPCM Dielectric	-0.02219001	Eh
Nuclear Repulsion	2172.52751992	Eh
Dispersion correction	-0.020625065	Eh

Report data

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